N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(1H-pyrazol-1-yl)butanamide

• ChemBase编号: 700269
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1(ncc(c1)CN(C(=O)C(n1nccc1)CC)C)c1cc(OC)ccc1
• Canonical SMILES: CCC(C(=O)N(Cc1cnn(c1)c1cccc(c1)OC)C)n1cccn1
• InChI: InChI=1S/C19H23N5O2/c1-4-18(23-10-6-9-20-23)19(25)22(2)13-15-12-21-24(14-15)16-7-5-8-17(11-16)26-3/h5-12,14,18H,4,13H2,1-3H3
• InChIKey: OFTJEEYDXGEKHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(1H-pyrazol-1-yl)butanamide
• IUPAC传统名: N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N-methyl-2-(pyrazol-1-yl)butanamide
• 别名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(1H-pyrazol-1-yl)butanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.26327
• LogD (pH = 7.4): 2.263404
• Log P: 2.2634058
• 摩尔折射率: 111.117 cm^3
• 极化性: 38.57838 Å^3
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.61
• LOG S: -3.15
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 7